Crystallography Open Database

Information card for entry 4512403

Preview

Coordinates	4512403.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	anhydrous brucine
Chemical name	anhydrous brucine
Formula	C23 H26 N2 O4
Calculated formula	C23 H26 N2 O4
SMILES	O1[C@H]2CC(=O)N3c4cc(OC)c(OC)cc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)CN(CC4)[C@H]5C2
Title of publication	Discrete Cuboidal 15- and 16-Membered Water Clusters in Brucine 3.86-Hydrate, Water Release and Its Consequences
Authors of publication	Białońska, Agata; Ciunik, Zbigniew; Ilczyszyn, Maria M.; Siczek, Miłosz
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	12
Pages of publication	6537
a	8.323 ± 0.002 Å
b	12.764 ± 0.003 Å
c	10.191 ± 0.002 Å
α	90°
β	115.88 ± 0.02°
γ	90°
Cell volume	974.1 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.3255
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.0444
Weighted residual factors for all reflections included in the refinement	0.0707
Goodness-of-fit parameter for all reflections included in the refinement	0.673
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179671 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/24.	4512403.cif
131345	2015-02-07	cif/ Updating files of 4512402, 4512403 Original log message: Adding full bibliography for 4512402--4512403.cif.	4512403.cif
127620	2014-11-21	cif/ Adding structures of 4512402, 4512403 via cif-deposit CGI script.	4512403.cif